PDB-4bng: Crystal structure of S. aureus FabI in complex with NADP and 5-pe...

ID or keywords:

Entry

Database: PDB / ID: 4bng

Title

Crystal structure of S. aureus FabI in complex with NADP and 5-pentyl- 2-phenoxyphenol

Components

ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH]

Keywords

OXIDOREDUCTASE / SHORT-CHAIN DEHYDROGENASE/REDUCTASE SUPERFAMILY / LIPID SYNTHESIS

Function / homology

Function and homology information

enoyl-[acyl-carrier-protein] reductase (NADPH, Re-specific) / : / enoyl-[acyl-carrier-protein] reductase (NADH) activity / fatty acid biosynthetic process / nucleotide binding / identical protein binding
Similarity search - Function

Biological species

STAPHYLOCOCCUS AUREUS (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.2 Å

Authors

Schiebel, J. / Chang, A. / Bommineni, G.R. / Tonge, P.J. / Kisker, C.

Citation

Journal: Biochemistry / Year: 2013
Title: Rational Optimization of Drug-Target Residence Time: Insights from Inhibitor Binding to the S. Aureus Fabi Enzyme-Product Complex.
Authors: Chang, A. / Schiebel, J. / Yu, W. / Bommineni, G.R. / Pan, P. / Baxter, M.V. / Khanna, A. / Sotriffer, C.A. / Kisker, C.F. / Tonge, P.J.

History

Deposition	May 15, 2013	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Jun 5, 2013	Provider: repository / Type: Initial release
Revision 1.1	Jul 3, 2013	Group: Database references
Revision 1.2	Aug 9, 2017	Group: Data collection / Category: diffrn_detector / Item: _diffrn_detector.type
Revision 1.3	Dec 20, 2023	Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Other / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_database_status / pdbx_initial_refinement_model / struct_site Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_database_status.status_code_sf / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	4bng.cif.gz	813.1 KB	Display	PDBx/mmCIF format
PDB format	pdb4bng.ent.gz	682.3 KB	Display	PDB format
PDBx/mmJSON format	4bng.json.gz		Tree view	PDBx/mmJSON format
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Validation report

Summary document	4bng_validation.pdf.gz	4.6 MB	Display	wwPDB validaton report
Full document	4bng_full_validation.pdf.gz	4.6 MB	Display
Data in XML	4bng_validation.xml.gz	87.6 KB	Display
Data in CIF	4bng_validation.cif.gz	117.8 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/bn/4bng ftp://data.pdbj.org/pub/pdb/validation_reports/bn/4bng	HTTPS FTP

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Related structure data

Related structure data	4bnfC 4bnhC 4bniC 4bnjC 4bnkC 4bnlC 4bnmC 4bnnC 4alkS C: citing same article (ref.) S: Starting model for refinement
Similar structure data	4ali-2 4bnm-2 4bni-2 4cv0-d 4bnh-1 4bnm-1 4bnf-1 6tbb-2 4alj-2 4all-d 4bnh-2 4ali-1 4alk-1 4d42-1 4bnj-2 4d41-1 4bnj-1 4d45-2 6tbb-1 Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search

Related structure data

C: citing same article (ref.)

S: Starting model for refinement

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#90 - Jun 2007 Fatty Acid Synthase similarity (2) #235 - Jul 2019 AMPA Receptor similarity (1) #191 - Nov 2015 Glutamate-gated Chloride Receptors similarity (1) #77 - May 2006 Glucose Oxidase similarity (1)

Deposited unit

A: ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH]

B: ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH]

C: ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH]

D: ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH]

E: ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH]

F: ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH]

G: ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH]

H: ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH]

hetero molecules

258 kDa, 8 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH]

B: ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH]

C: ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH]

D: ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH]

hetero molecules

defined by author&software
129 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

E: ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH]

F: ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH]

G: ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH]

H: ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH]

hetero molecules

defined by author&software
129 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	89.116, 94.436, 94.880
Angle α, β, γ (deg.)	98.56, 97.22, 111.35
Int Tables number	1
Space group name H-M	P1

#1: Protein	ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH] / ENR / ENOYL-ACP REDUCTASE Mass: 31144.240 Da / Num. of mol.: 8 / Mutation: YES Source method: isolated from a genetically manipulated source Source: (gene. exp.) STAPHYLOCOCCUS AUREUS (bacteria) / Strain: N315 / Plasmid: PETM-11 / Production host: ESCHERICHIA COLI (E. coli) / Strain (production host): BL21(DE3) References: UniProt: Q7A6D8, UniProt: A0A0H3JLH9*PLUS, EC: 1.3.1.10
#2: Chemical	ChemComp-5PP / 5-PENTYL-2-PHENOXYPHENOL Mass: 256.339 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₁₇H₂₀O₂
#3: Chemical	ChemComp-NAP / NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE / 2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE Mass: 743.405 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₂₁H₂₈N₇O₁₇P₃
#4: Chemical	ChemComp-GLU / GLUTAMIC ACID Type: L-peptide linking / Mass: 147.129 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: C₅H₉NO₄
#5: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 1051 / Source method: isolated from a natural source / Formula: H₂O

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Experiment

Experiment	Method: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

Crystal	Density Matthews: 2.9 Å³/Da / Density % sol: 58 % / Description: NONE
Crystal grow	pH: 6.5 / Details: 0.1 M NA/K-PHOSPHATE PH 6.5, 47% MPD

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: ESRF / Beamline: ID14-1 / Wavelength: 0.9334
Detector	Type: ADSC QUANTUM 210 / Detector: CCD / Date: May 22, 2012
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9334 Å / Relative weight: 1
Reflection	Resolution: 2.2→46.18 Å / Num. obs: 132692 / % possible obs: 93.5 % / Observed criterion σ(I): 6 / Redundancy: 1.8 % / R_merge(I) obs: 0.06 / Net I/σ(I): 10.2
Reflection shell	Resolution: 2.2→2.32 Å / Redundancy: 1.7 % / R_merge(I) obs: 0.28 / Mean I/σ(I) obs: 2.2 / % possible all: 92.3

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Processing

Software

Name	Version	Classification
REFMAC	5.5.0109	refinement
SCALA		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 4ALK

4alk

Resolution: 2.2→46.01 Å / Cor.coef. F_o:F_c: 0.969 / Cor.coef. F_o:F_c free: 0.943 / SU B: 10.75 / SU ML: 0.129 / Cross valid method: THROUGHOUT / ESU R: 0.197 / ESU R Free: 0.177 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.20793	6647	5 %	RANDOM
R_work	0.15505	-	-	-
obs	0.15773	126027	93.53 %	-

Solvent computation

Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: BABINET MODEL WITH MASK

Displacement parameters

B_iso mean: 36.609 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	3.06 Å²	1.8 Å²	0.09 Å²
2-	-	-0.39 Å²	-0.67 Å²
3-	-	-	-1.53 Å²

Refinement step

Cycle: LAST / Resolution: 2.2→46.01 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	15654	0	586	1051	17291

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.012	0.022	16613
X-RAY DIFFRACTION	r_bond_other_d
X-RAY DIFFRACTION	r_angle_refined_deg	1.782	2.008	22483
X-RAY DIFFRACTION	r_angle_other_deg
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	7.013	5	2059
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	39.629	25.088	737
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	16.741	15	2881
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	16.493	15	89
X-RAY DIFFRACTION	r_chiral_restr	0.099	0.2	2527
X-RAY DIFFRACTION	r_gen_planes_refined	0.015	0.02	12361
X-RAY DIFFRACTION	r_gen_planes_other
X-RAY DIFFRACTION	r_nbd_refined
X-RAY DIFFRACTION	r_nbd_other
X-RAY DIFFRACTION	r_nbtor_refined
X-RAY DIFFRACTION	r_nbtor_other
X-RAY DIFFRACTION	r_xyhbond_nbd_refined
X-RAY DIFFRACTION	r_xyhbond_nbd_other
X-RAY DIFFRACTION	r_metal_ion_refined
X-RAY DIFFRACTION	r_metal_ion_other
X-RAY DIFFRACTION	r_symmetry_vdw_refined
X-RAY DIFFRACTION	r_symmetry_vdw_other
X-RAY DIFFRACTION	r_symmetry_hbond_refined
X-RAY DIFFRACTION	r_symmetry_hbond_other
X-RAY DIFFRACTION	r_symmetry_metal_ion_refined
X-RAY DIFFRACTION	r_symmetry_metal_ion_other
X-RAY DIFFRACTION	r_mcbond_it	1.428	1.5	10131
X-RAY DIFFRACTION	r_mcbond_other
X-RAY DIFFRACTION	r_mcangle_it	2.213	2	16216
X-RAY DIFFRACTION	r_mcangle_other
X-RAY DIFFRACTION	r_scbond_it	4.1	3	6482
X-RAY DIFFRACTION	r_scbond_other
X-RAY DIFFRACTION	r_scangle_it	5.802	4.5	6259
X-RAY DIFFRACTION	r_scangle_other
X-RAY DIFFRACTION	r_long_range_B_refined
X-RAY DIFFRACTION	r_long_range_B_other
X-RAY DIFFRACTION	r_rigid_bond_restr
X-RAY DIFFRACTION	r_sphericity_free
X-RAY DIFFRACTION	r_sphericity_bonded

LS refinement shell

Resolution: 2.2→2.257 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.278	483	-
R_work	0.232	9129	-
obs	-	-	91.63 %

Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

ID	L11 (°²)	L12 (°²)	L13 (°²)	L22 (°²)	L23 (°²)	L33 (°²)	S11 (Å °)	S12 (Å °)	S13 (Å °)	S21 (Å °)	S22 (Å °)	S23 (Å °)	S31 (Å °)	S32 (Å °)	S33 (Å °)	T11 (Å²)	T12 (Å²)	T13 (Å²)	T22 (Å²)	T23 (Å²)	T33 (Å²)	Origin x (Å)	Origin y (Å)	Origin z (Å)
1	5.0884	-1.6471	0.44	3.5381	0.2405	2.0358	0.0705	-0.0955	0.3426	-0.143	-0.0193	-0.2614	-0.2529	0.2863	-0.0512	0.1559	-0.0657	0.0254	0.1065	0.0209	0.0587	33.7715	-19.3981	-7.6229
2	2.7497	-0.1941	1.7777	2.3635	0.1419	3.0724	-0.1113	0.2179	0.1188	-0.1798	0.0783	-0.0809	-0.44	0.3431	0.0329	0.1653	-0.0936	0.0243	0.1136	0.0679	0.1165	33.1284	-16.3134	-15.8259
3	1.3104	0.1208	-0.8779	1.1973	0.0251	1.261	-0.0487	0.1246	-0.004	-0.2151	0.0418	-0.1036	-0.0727	0.0773	0.007	0.1448	-0.0098	-0.0035	0.1215	0.0244	0.0709	28.8633	-30.1184	-16.6521
4	1.1207	0.4141	-0.0459	0.647	-0.0348	0.7031	-0.0088	0.0363	-0.0214	-0.0949	0.0167	-0.0182	-0.0674	0.0972	-0.0079	0.1605	0.0306	-0.0046	0.1023	0.0152	0.0963	22.6144	-36.1824	-8.7084
5	0.7188	0.2924	0.7761	1.3232	-0.0561	0.9692	-0.0399	-0.0474	-0.0069	-0.0046	0.0488	-0.0261	-0.0561	-0.0208	-0.0089	0.133	-0.0094	0.009	0.1787	0.0034	0.1092	25.9795	-36.0745	-2.5643
6	5.4367	-0.0289	0.7067	2.2234	4.4656	9.3378	0.0712	-0.0344	0.5175	-0.2505	-0.3775	0.1211	-0.3803	-1.005	0.3063	0.2605	0.0189	-0.0594	0.2489	-0.0216	0.354	12.5438	-19.8596	1.1466
7	1.2392	-0.3804	-0.1872	1.0717	-0.0282	1.67	-0.0054	-0.0184	0.0507	0.0418	-0.016	-0.087	-0.2649	0.1481	0.0214	0.0939	-0.025	-0.0288	0.1239	-0.0153	0.1194	27.824	-25.63	6.3772
8	3.4457	-1.4028	-0.836	1.6794	0.8568	2.9344	-0.0686	-0.1059	-0.2681	-0.0372	-0.0225	0.088	0.4214	-0.0913	0.0911	0.1858	-0.046	0.04	0.028	-0.0224	0.1282	3.7773	-63.56	-0.1953
9	3.1983	0.7286	-1.9476	1.6938	0.7865	4.3245	-0.178	0.1793	-0.1138	0.115	0.1125	0.1423	0.63	-0.203	0.0655	0.2017	-0.0654	-0.003	0.0466	-0.0262	0.1641	1.8357	-67.5437	-7.8119
10	0.8361	-0.0345	-0.0085	1.1163	0.6867	0.8965	-0.0856	0.2014	-0.1296	-0.0768	-0.0388	0.1401	0.2219	-0.12	0.1244	0.223	-0.0216	-0.0116	0.1506	-0.0254	0.1749	5.4914	-54.3179	-11.687
11	1.3375	0.245	-0.6676	0.5813	0.188	1.0444	-0.0346	0.0731	-0.0037	-0.0628	0.021	0.0112	0.0247	-0.0293	0.0136	0.1197	-0.0003	-0.0096	0.0928	-0.0021	0.1141	13.4683	-47.444	-6.6657
12	0.1705	-0.2729	-0.3569	2.0252	0.3486	0.8141	-0.0174	0.0248	-0.0171	0.0051	0.0036	0.0904	0.1175	-0.0571	0.0138	0.1631	0.0325	-0.0123	0.1502	0.0064	0.116	12.3312	-46.6574	0.256
13	3.6807	0.1108	-2.0928	0.3105	-1.4423	7.3884	0.288	0.3017	-0.3354	-0.1623	-0.3418	0.0212	0.6282	1.6012	0.0538	0.5108	0.2136	0.0291	0.5352	-0.0575	0.424	26.7644	-62.7833	1.3092
14	0.8432	0.054	0.2824	0.7706	0.4087	1.7466	0.0389	0.0306	-0.011	0.0685	-0.0279	-0.0366	0.2482	0.0246	-0.011	0.1805	-0.0058	0.0296	0.0622	0.0125	0.1102	13.793	-56.016	10.321
15	2.6808	-0.2431	-0.6347	3.2619	2.9628	3.0426	-0.0507	-0.2651	-0.0909	0.1103	-0.107	0.1703	0.283	-0.3105	0.1577	0.2538	-0.1019	0.0689	0.2724	0.0411	0.1991	0.8976	-53.9268	28.9671
16	2.4092	0.7754	0.0391	5.3281	3.5195	3.6448	-0.0614	-0.2456	-0.1695	0.3055	-0.1432	0.2949	0.4545	-0.4483	0.2046	0.2043	-0.0895	0.0493	0.2074	0.05	0.0607	-1.2655	-53.9018	37.4542
17	1.4111	0.0824	0.2032	2.0427	0.0582	0.5059	0.0408	-0.2573	-0.0983	0.1702	-0.1283	-0.0258	0.2178	0.0241	0.0876	0.2181	-0.0125	0.0541	0.1913	0.0448	0.0324	12.6487	-50.0402	37.459
18	0.7019	0.3636	0.1406	1.1514	0.4412	1.2028	-0.0052	-0.1843	-0.0555	0.095	-0.0079	-0.0572	0.1619	0.0778	0.0131	0.1217	0.0082	0.0234	0.1588	0.0195	0.0734	18.3055	-43.9646	29.4826
19	1.5134	-0.5065	0.0692	0.5389	0.6731	1.3532	-0.1025	-0.1176	-0.0568	0.1754	0.0933	0.0321	0.1889	0.0895	0.0092	0.2008	0.0335	0.0209	0.148	0.04	0.0779	17.2974	-46.5902	23.0457
20	1.7906	0.0758	4.3007	1.9629	-1.0214	11.0812	-0.1934	-0.1982	0.1874	0.1281	-0.0583	0.2916	-0.5827	-0.4221	0.2517	0.1344	0.0836	0.0209	0.1573	-0.082	0.2334	1.7146	-31.8729	22.132
21	0.8167	0.029	0.5164	0.0107	0.0879	1.2394	-0.0362	-0.074	-0.0508	0.0319	-0.0005	0.0025	0.0788	-0.1468	0.0367	0.1822	0.0149	0.0396	0.1429	-0.002	0.1019	5.8266	-47.055	15.2868
22	3.2676	-1.4384	0.4542	3.1378	-1.4324	1.976	0.0778	0.0975	0.0398	-0.0102	0.01	-0.1586	-0.1852	0.5107	-0.0878	0.0721	-0.0702	-0.0533	0.2927	-0.0467	0.1723	45.9174	-25.9335	20.1213
23	3.9525	-1.0548	-0.9429	0.9792	0.3025	7.6813	-0.2393	-0.2275	0.0362	0.187	0.2055	-0.2787	-0.1466	0.7256	0.0338	0.1061	-0.0875	-0.0965	0.4004	-0.0931	0.2543	50.5825	-24.7844	27.6579
24	1.0871	0.5467	-0.0407	2.4996	-0.2526	1.0431	0.0232	-0.2673	0.0853	0.2669	0.0026	-0.1343	-0.0297	0.3275	-0.0258	0.0779	-0.0071	-0.0684	0.2318	-0.0475	0.0829	37.6097	-28.5431	32.3118
25	0.4655	0.5755	-0.0472	1.5201	-0.0578	1.4088	0.0227	-0.1796	-0.0131	0.0776	-0.0132	-0.0459	-0.047	0.1212	-0.0095	0.0475	0.0081	-0.0352	0.2031	-0.009	0.105	29.8358	-35.2754	27.1536
26	1.108	-0.3266	-0.0084	1.0448	0.0047	1.4339	-0.0403	-0.1572	0.072	0.0636	0.0772	-0.1266	0.0685	0.0749	-0.0369	0.0767	-0.0072	-0.0191	0.1696	-0.0075	0.1034	28.6339	-33.602	20.5325
27	4.0141	1.1112	2.0634	2.2173	-2.1595	7.106	0.2629	0.0925	-0.3775	0.0854	-0.0816	-0.2663	1.119	1.0156	-0.1814	0.5208	0.3437	-0.098	0.4103	-0.0185	0.3654	43.4353	-48.6119	16.7514
28	1.2134	-0.7777	0.246	2.0295	0.0188	0.7398	-0.0669	-0.0697	-0.0619	0.1157	0.0927	-0.0767	-0.0342	0.2632	-0.0258	0.0712	0.0023	-0.0026	0.1842	0.0033	0.1111	36.9583	-34.2614	9.6502
29	3.339	-0.0524	0.467	0.8217	0.1227	3.5849	-0.1673	-0.032	-0.37	0.1983	0.0842	0.229	-0.0064	-0.1597	0.0832	0.0989	-0.0378	0.0464	0.0994	0.0481	0.2503	23.4401	-115.3936	-24.7368
30	7.8418	-0.6629	1.4683	2.2458	-0.4668	3.9518	-0.019	-0.155	-0.528	0.0259	-0.016	0.3059	0.3418	-0.0535	0.035	0.0955	-0.0253	0.0249	0.0222	0.0418	0.2143	26.9744	-123.041	-22.6513
31	0.5824	0.5267	-0.0572	1.6184	0.0669	0.9358	-0.0488	0.0199	-0.1893	-0.1154	0.0341	-0.0124	0.1625	0.0689	0.0147	0.1044	-0.0097	-0.0003	0.0926	-0.0075	0.1666	36.6629	-116.6029	-31.1374
32	1.5447	0.2517	0.1389	0.7917	0.2199	0.5035	-0.0072	0.0278	-0.1023	-0.0183	-0.0302	0.0435	0.0656	0.0032	0.0374	0.1219	-0.0123	-0.0063	0.1108	0.0262	0.1177	38.9887	-105.1471	-32.0368
33	1.3399	-0.3749	-0.2341	0.3902	-0.5163	1.2425	0.0395	0.0243	-0.0226	-0.0365	-0.0101	0.0039	0.0391	-0.0362	-0.0293	0.1415	-0.0037	-0.0031	0.1143	0.0139	0.1516	33.3051	-101.5473	-33.0255
34	5.6846	-3.4245	-1.0596	7.4833	2.972	4.6252	-0.2465	-0.8017	0.0943	0.8137	0.3605	-0.3517	0.3215	0.2293	-0.1141	0.1172	0.0041	-0.0348	0.2398	0.0295	0.0325	33.9795	-99.0703	-11.8174
35	1.4701	-0.2345	0.2487	1.0112	-0.1233	0.2932	-0.0368	0.0034	-0.1169	0.069	0.0879	0.047	-0.0034	0.06	-0.0511	0.0425	-0.0316	0.0118	0.1439	0.0106	0.1484	22.7052	-99.1276	-24.6921
36	2.5631	-0.7626	0.7288	1.355	-0.0514	1.8798	-0.0133	0.0838	0.3839	-0.2069	-0.0843	-0.1922	0.0164	0.1208	0.0976	0.0865	-0.047	0.0523	0.1434	0.0348	0.2001	59.4324	-79.4217	-42.6434
37	2.1801	-0.8289	0.1311	9.6135	2.364	1.5893	0.1911	0.2578	0.1848	-0.4666	-0.1909	-0.5757	-0.0502	0.0819	-0.0002	0.0834	-0.0253	0.0927	0.1929	0.0507	0.1654	66.4871	-83.5044	-45.9488
38	1.7725	-0.0278	-0.2154	0.136	-0.1127	0.6375	0.0169	0.0009	-0.0084	-0.065	0.0352	-0.1423	0.0517	0.0485	-0.0521	0.1358	-0.0246	0.0316	0.1828	-0.0055	0.242	60.8805	-93.1709	-37.5023
39	1.3951	0.6169	0.427	1.7537	0.8036	0.9526	0.0114	-0.0093	-0.0474	-0.0466	0.0314	-0.1871	0.0363	0.0598	-0.0428	0.0799	-0.0067	0.0225	0.1257	0.0205	0.0948	49.3958	-95.252	-35.798
40	0.7906	-0.1967	-0.6523	1.7726	0.1293	0.5397	0.022	-0.0177	0.0338	-0.0435	0.0051	-0.0418	-0.015	0.026	-0.0271	0.1253	0.0081	-0.0133	0.169	0.0138	0.1484	45.9307	-89.5179	-33.9656
41	5.9202	-3.9794	1.1084	6.6403	-0.5195	2.3123	0.386	0.6485	-0.3578	-0.6765	-0.2797	0.2315	0.1263	-0.0387	-0.1062	0.3078	-0.0127	0.0131	0.2188	-0.035	0.0285	41.3647	-88.3912	-55.1896
42	0.5013	-0.2953	-0.1189	0.3031	0.206	1.5612	0.1069	0.0685	0.1035	-0.1372	-0.053	-0.052	-0.0586	0.0799	-0.0538	0.1199	-0.0148	0.0156	0.129	0.0142	0.1527	43.1816	-78.0966	-41.4954
43	2.1388	-0.6461	0.6213	2.679	0.7666	1.3503	0.0167	-0.0295	0.5021	-0.1232	-0.0376	-0.2398	-0.1731	0.1108	0.021	0.0466	-0.0347	0.0011	0.0676	-0.0105	0.2256	41.2378	-58.474	-30.78
44	5.3002	-0.2964	-1.6664	2.1401	1.2201	4.0169	0.0633	0.0175	0.5796	-0.0457	0.1093	-0.2621	-0.2778	0.0462	-0.1726	0.1637	-0.0109	-0.0163	0.0088	0.0127	0.2937	38.276	-50.5755	-28.6113
45	1.2279	0.0609	-0.7416	0.4887	0.2861	1.4134	0.0044	-0.0223	0.3657	-0.1232	0.0187	0.039	-0.1636	-0.0488	-0.0231	0.0893	0.0084	-0.0205	0.0653	0.0199	0.2495	26.5483	-57.4687	-33.1238
46	1.0989	0.4008	-0.1996	1.2555	-0.599	0.6799	0.0139	0.0541	0.0979	-0.1237	-0.0546	0.0149	-0.143	-0.0665	0.0407	0.1366	0.0233	-0.019	0.0889	-0.0046	0.1388	24.2088	-68.9215	-32.1835
47	0.6017	-0.005	0.2237	0.551	0.4317	0.4624	-0.0225	0.0297	0.1081	-0.1504	0.0125	-0.0316	-0.214	0.0035	0.0099	0.2441	0.0079	-0.0086	0.2029	0.0234	0.2295	29.4881	-72.9351	-34.1941
48	9.7825	-3.7327	-0.1189	2.6855	-2.2319	4.9132	-0.5177	-1.1525	-0.4866	0.7191	0.5125	0.3215	-0.4812	0.0455	0.0052	0.5581	0.063	0.0933	0.4492	-0.0476	0.3432	35.1299	-72.7986	-13.3952
49	1.2254	-0.4472	-0.4344	0.8411	0.4058	0.283	0.0181	-0.0343	0.1191	-0.0142	0.0315	-0.0537	0.0021	-0.054	-0.0496	0.0895	-0.0203	-0.0055	0.1411	-0.0177	0.1695	42.2892	-74.32	-29.0464
50	1.0984	-0.7844	-0.4537	4.7194	-0.4223	3.2888	-0.0046	0.2085	-0.3374	-0.0124	-0.1687	0.2991	0.0851	-0.3276	0.1733	0.0329	-0.0777	-0.0307	0.237	-0.0434	0.3069	2.1045	-95.3792	-33.0711
51	5.214	-0.4925	0.6354	5.6747	1.9335	0.784	0.0007	0.126	-0.1901	-0.1789	-0.1785	0.6181	-0.0605	-0.0487	0.1778	0.0374	-0.0865	-0.0119	0.2733	-0.0356	0.3166	-5.7209	-91.6299	-34.314
52	1.848	1.1561	-0.7654	2.0182	-1.2896	1.1872	0.0444	0.0529	0.1416	-0.1809	0.0211	0.3936	0.1428	-0.2656	-0.0656	0.041	-0.0291	-0.0463	0.2088	-0.0787	0.2443	2.4859	-80.7575	-29.8842
53	1.6008	0.2564	-0.5711	1.8048	-0.3225	0.2496	0.0521	-0.0221	0.1089	-0.0799	-0.0368	0.1816	-0.0211	0.0137	-0.0154	0.0387	-0.005	-0.0587	0.1648	-0.0375	0.1639	13.4622	-79.0929	-31.3858
54	0.7945	-0.0711	0.5536	0.916	0.5794	1.988	0.0023	0.0686	0.0199	0.0196	-0.0061	0.0617	-0.0587	-0.216	0.0038	0.0287	-0.0148	-0.0218	0.1439	-0.0108	0.1684	17.4456	-84.611	-30.2441
55	0.9496	-0.8239	-1.2551	7.7822	-0.3531	3.3465	0.4274	0.6586	0.2021	-1.1993	-0.3218	-0.3344	-0.0979	-0.6809	-0.1056	0.5773	0.1446	-0.0038	0.6684	0.0894	0.3064	15.1389	-88.0462	-51.2201
56	0.4847	0.405	0.4023	1.3368	-0.1379	0.6562	0.0409	-0.0068	-0.0837	-0.0535	-0.0232	0.0725	0.0294	-0.0463	-0.0177	0.1112	-0.0068	-0.044	0.1794	-0.0318	0.1908	17.8677	-96.8849	-36.3281

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	3 - 29
2	X-RAY DIFFRACTION	2	A	30 - 61
3	X-RAY DIFFRACTION	3	A	62 - 104
4	X-RAY DIFFRACTION	4	A	105 - 154
5	X-RAY DIFFRACTION	5	A	155 - 193
6	X-RAY DIFFRACTION	6	A	194 - 214
7	X-RAY DIFFRACTION	7	A	215 - 256
8	X-RAY DIFFRACTION	8	B	3 - 29
9	X-RAY DIFFRACTION	9	B	30 - 61
10	X-RAY DIFFRACTION	10	B	62 - 104
11	X-RAY DIFFRACTION	11	B	105 - 154
12	X-RAY DIFFRACTION	12	B	155 - 193
13	X-RAY DIFFRACTION	13	B	194 - 214
14	X-RAY DIFFRACTION	14	B	215 - 256
15	X-RAY DIFFRACTION	15	C	3 - 29
16	X-RAY DIFFRACTION	16	C	30 - 61
17	X-RAY DIFFRACTION	17	C	62 - 104
18	X-RAY DIFFRACTION	18	C	105 - 154
19	X-RAY DIFFRACTION	19	C	155 - 193
20	X-RAY DIFFRACTION	20	C	194 - 214
21	X-RAY DIFFRACTION	21	C	215 - 256
22	X-RAY DIFFRACTION	22	D	3 - 29
23	X-RAY DIFFRACTION	23	D	30 - 61
24	X-RAY DIFFRACTION	24	D	62 - 104
25	X-RAY DIFFRACTION	25	D	105 - 154
26	X-RAY DIFFRACTION	26	D	155 - 193
27	X-RAY DIFFRACTION	27	D	194 - 214
28	X-RAY DIFFRACTION	28	D	215 - 256
29	X-RAY DIFFRACTION	29	E	3 - 29
30	X-RAY DIFFRACTION	30	E	30 - 61
31	X-RAY DIFFRACTION	31	E	62 - 104
32	X-RAY DIFFRACTION	32	E	105 - 154
33	X-RAY DIFFRACTION	33	E	155 - 193
34	X-RAY DIFFRACTION	34	E	194 - 214
35	X-RAY DIFFRACTION	35	E	215 - 256
36	X-RAY DIFFRACTION	36	F	3 - 29
37	X-RAY DIFFRACTION	37	F	30 - 61
38	X-RAY DIFFRACTION	38	F	62 - 104
39	X-RAY DIFFRACTION	39	F	105 - 154
40	X-RAY DIFFRACTION	40	F	155 - 193
41	X-RAY DIFFRACTION	41	F	194 - 214
42	X-RAY DIFFRACTION	42	F	215 - 256
43	X-RAY DIFFRACTION	43	G	3 - 29
44	X-RAY DIFFRACTION	44	G	30 - 61
45	X-RAY DIFFRACTION	45	G	62 - 104
46	X-RAY DIFFRACTION	46	G	105 - 154
47	X-RAY DIFFRACTION	47	G	155 - 193
48	X-RAY DIFFRACTION	48	G	194 - 214
49	X-RAY DIFFRACTION	49	G	215 - 256
50	X-RAY DIFFRACTION	50	H	3 - 29
51	X-RAY DIFFRACTION	51	H	30 - 61
52	X-RAY DIFFRACTION	52	H	62 - 104
53	X-RAY DIFFRACTION	53	H	105 - 154
54	X-RAY DIFFRACTION	54	H	155 - 193
55	X-RAY DIFFRACTION	55	H	194 - 214
56	X-RAY DIFFRACTION	56	H	215 - 256

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